5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide

C15H13BrN6OS — CID 165415188

IUPAC5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1
InChIInChI=1S/C15H13BrN6OS/c1-22-12(7-11(21-22)10-5-3-4-6-17-10)19-14(23)13-9(16)8-18-15(20-13)24-2/h3-8H,1-2H3,(H,19,23)
InChIKeyPPYYZQIIEPAOQU-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.01
Rot. Bonds4

About 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide

5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 165415188) has the molecular formula C15H13BrN6OS and a molecular weight of 405.28 g/mol. Its IUPAC name is 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID165415188
Molecular FormulaC15H13BrN6OS
Molecular Weight405.28 g/mol
Exact Mass404.01
IUPAC Name5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1
InChIInChI=1S/C15H13BrN6OS/c1-22-12(7-11(21-22)10-5-3-4-6-17-10)19-14(23)13-9(16)8-18-15(20-13)24-2/h3-8H,1-2H3,(H,19,23)
InChIKeyPPYYZQIIEPAOQU-UHFFFAOYSA-N
XLogP3.01
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 165415188) is 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Br)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1.
What is the InChIKey of 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is PPYYZQIIEPAOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN6OS/c1-22-12(7-11(21-22)10-5-3-4-6-17-10)19-14(23)13-9(16)8-18-15(20-13)24-2/h3-8H,1-2H3,(H,19,23).
What are the key properties of 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 405.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 165415188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).